bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide

C12H28Br4N2O3 — CID 173233352

IUPACbis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
SMILESBr.Br.Br.Br.O.O=CC1CCNCC1.O=CC1CCNCC1
InChIInChI=1S/2C6H11NO.4BrH.H2O/c2*8-5-6-1-3-7-4-2-6;;;;;/h2*5-7H,1-4H2;4*1H;1H2
InChIKeyWXCXHEOJMZSTSW-UHFFFAOYSA-N
MW567.98 g/mol
LogP1.86
Rot. Bonds2

About bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide

bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide (PubChem CID 173233352) has the molecular formula C12H28Br4N2O3 and a molecular weight of 567.98 g/mol. Its IUPAC name is bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide.

Molecular Properties

Compound Namebis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
PubChem CID173233352
Molecular FormulaC12H28Br4N2O3
Molecular Weight567.98 g/mol
Exact Mass563.88
IUPAC Namebis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
SMILESBr.Br.Br.Br.O.O=CC1CCNCC1.O=CC1CCNCC1
InChIInChI=1S/2C6H11NO.4BrH.H2O/c2*8-5-6-1-3-7-4-2-6;;;;;/h2*5-7H,1-4H2;4*1H;1H2
InChIKeyWXCXHEOJMZSTSW-UHFFFAOYSA-N
XLogP1.86
TPSA89.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.98
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide?
The IUPAC name of bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide (CID 173233352) is bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide.
What is the SMILES notation for bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide?
The canonical SMILES for bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide is Br.Br.Br.Br.O.O=CC1CCNCC1.O=CC1CCNCC1.
What is the InChIKey of bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide?
The InChIKey is WXCXHEOJMZSTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NO.4BrH.H2O/c2*8-5-6-1-3-7-4-2-6;;;;;/h2*5-7H,1-4H2;4*1H;1H2.
What are the key properties of bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide?
bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide has a molecular weight of 567.98 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide is sourced from PubChem (CID 173233352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).